5-ethyl-5-[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 838886
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: N1C(=O)C(NC1=O)(C1CCN(c2nc(nc(c2)CCC)C)CC1)CC
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)C1(CC)NC(=O)NC1=O
• InChI: InChI=1S/C18H27N5O2/c1-4-6-14-11-15(20-12(3)19-14)23-9-7-13(8-10-23)18(5-2)16(24)21-17(25)22-18/h11,13H,4-10H2,1-3H3,(H2,21,22,24,25)
• InChIKey: WAVNHCZMHHBVDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-5-[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-5-[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-ethyl-5-[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.165548
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2882216
• LogD (pH = 7.4): 2.484567
• Log P: 2.5848045
• 摩尔折射率: 96.2179 cm^3
• 极化性: 36.290165 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.44
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5